| SpectraBase Spectrum ID |
5RotqkFy2II |
| Name |
PA 16:2_22:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
720.473006172 u |
| Formula |
C41H69O8P |
| InChI |
InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,39H,3-4,6,9,12,15,19,22-38H2,1-2H3,(H2,44,45,46)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20- |
| InChIKey |
FKWDLCNAQNWBQL-FEAYMNSJNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
